3-methyl-7-nonyl-8-(prop-2-enylamino)purine-2,6-dione

C18H29N5O2 — CID 3696919

IUPAC3-methyl-7-nonyl-8-(prop-2-enylamino)purine-2,6-dione
SMILESC=CCNc1nc2c(c(=O)[nH]c(=O)n2C)n1CCCCCCCCC
InChIInChI=1S/C18H29N5O2/c1-4-6-7-8-9-10-11-13-23-14-15(20-17(23)19-12-5-2)22(3)18(25)21-16(14)24/h5H,2,4,6-13H2,1,3H3,(H,19,20)(H,21,24,25)
InChIKeyQHNYCVQHCOYENP-UHFFFAOYSA-N
MW347.46 g/mol
LogP2.77
Rot. Bonds11

About 3-methyl-7-nonyl-8-(prop-2-enylamino)purine-2,6-dione

3-methyl-7-nonyl-8-(prop-2-enylamino)purine-2,6-dione (PubChem CID 3696919) has the molecular formula C18H29N5O2 and a molecular weight of 347.46 g/mol. Its IUPAC name is 3-methyl-7-nonyl-8-(prop-2-enylamino)purine-2,6-dione.

Molecular Properties

Compound Name3-methyl-7-nonyl-8-(prop-2-enylamino)purine-2,6-dione
PubChem CID3696919
Molecular FormulaC18H29N5O2
Molecular Weight347.46 g/mol
Exact Mass347.23
IUPAC Name3-methyl-7-nonyl-8-(prop-2-enylamino)purine-2,6-dione
SMILESC=CCNc1nc2c(c(=O)[nH]c(=O)n2C)n1CCCCCCCCC
InChIInChI=1S/C18H29N5O2/c1-4-6-7-8-9-10-11-13-23-14-15(20-17(23)19-12-5-2)22(3)18(25)21-16(14)24/h5H,2,4,6-13H2,1,3H3,(H,19,20)(H,21,24,25)
InChIKeyQHNYCVQHCOYENP-UHFFFAOYSA-N
XLogP2.77
TPSA84.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-methyl-7-nonyl-8-(prop-2-enylamino)purine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-(2-hydroxyethylamino)-3-methyl-7-nonylpurine-2,6-dione
CID 44892318
8-(3-methoxypropylamino)-3-methyl-7-pentylpurine-2,6-dione
CID 7025678
7-butyl-8-[2-(dimethylamino)ethylamino]-3-methylpurine-2,6-dione
CID 663235
8-(3-ethoxypropylamino)-3-methyl-7-pentylpurine-2,6-dione
CID 3392963
8-[(2Z)-2-butan-2-ylidenehydrazinyl]-7-hexadecyl-3-methylpurine-2,6-dione
CID 6024992
8-(hexylamino)-3-methyl-7-(3-methylbutyl)purine-2,6-dione
CID 3825464
8-(2-butan-2-ylidenehydrazinyl)-7-hexadecyl-3-methylpurine-2,6-dione
CID 4162072
8-(dibutylamino)-7-hexadecyl-3-methylpurine-2,6-dione
CID 3620637
8-(2-benzylidenehydrazinyl)-3-methyl-7-pentylpurine-2,6-dione
CID 3097628
8-[2-[1-(4-chlorophenyl)ethylidene]hydrazinyl]-3-methyl-7-nonylpurine-2,6-dione
CID 3107482
8-[(2Z)-2-[1-(4-chlorophenyl)ethylidene]hydrazinyl]-3-methyl-7-nonylpurine-2,6-dione
CID 6151412
7-heptyl-8-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 44724431

Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-nonyl-8-(prop-2-enylamino)purine-2,6-dione?
The IUPAC name of 3-methyl-7-nonyl-8-(prop-2-enylamino)purine-2,6-dione (CID 3696919) is 3-methyl-7-nonyl-8-(prop-2-enylamino)purine-2,6-dione.
What is the SMILES notation for 3-methyl-7-nonyl-8-(prop-2-enylamino)purine-2,6-dione?
The canonical SMILES for 3-methyl-7-nonyl-8-(prop-2-enylamino)purine-2,6-dione is C=CCNc1nc2c(c(=O)[nH]c(=O)n2C)n1CCCCCCCCC.
What is the InChIKey of 3-methyl-7-nonyl-8-(prop-2-enylamino)purine-2,6-dione?
The InChIKey is QHNYCVQHCOYENP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5O2/c1-4-6-7-8-9-10-11-13-23-14-15(20-17(23)19-12-5-2)22(3)18(25)21-16(14)24/h5H,2,4,6-13H2,1,3H3,(H,19,20)(H,21,24,25).
What are the key properties of 3-methyl-7-nonyl-8-(prop-2-enylamino)purine-2,6-dione?
3-methyl-7-nonyl-8-(prop-2-enylamino)purine-2,6-dione has a molecular weight of 347.46 g/mol, XLogP of 2.77, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-nonyl-8-(prop-2-enylamino)purine-2,6-dione is sourced from PubChem (CID 3696919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).